Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1194.892045 |
Energy at 298.15K | -1194.892691 |
HF Energy | -1193.690770 |
Nuclear repulsion energy | 351.378834 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1827 | 1705 | 0.00 | |||
2 | Ag | 1260 | 1176 | 0.00 | |||
3 | Ag | 657 | 614 | 0.00 | |||
4 | Ag | 438 | 409 | 0.00 | |||
5 | Ag | 295 | 275 | 0.00 | |||
6 | Au | 381 | 356 | 1.12 | |||
7 | Au | 138 | 129 | 0.22 | |||
8 | Bg | 575 | 537 | 0.00 | |||
9 | Bu | 1288 | 1203 | 282.71 | |||
10 | Bu | 911 | 851 | 161.71 | |||
11 | Bu | 436 | 407 | 3.64 | |||
12 | Bu | 181 | 169 | 2.09 |
A | B | C |
---|---|---|
0.14419 | 0.05050 | 0.03740 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.064 | 0.660 | 0.000 |
C2 | 0.064 | -0.660 | 0.000 |
F3 | -1.254 | 1.234 | 0.000 |
F4 | 1.254 | -1.234 | 0.000 |
Cl5 | 1.254 | 1.744 | 0.000 |
Cl6 | -1.254 | -1.744 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3272 | 1.3202 | 2.3078 | 1.7062 | 2.6823 | C2 | 1.3272 | 2.3078 | 1.3202 | 2.6823 | 1.7062 | F3 | 1.3202 | 2.3078 | 3.5180 | 2.5587 | 2.9776 | F4 | 2.3078 | 1.3202 | 3.5180 | 2.9776 | 2.5587 | Cl5 | 1.7062 | 2.6823 | 2.5587 | 2.9776 | 4.2954 | Cl6 | 2.6823 | 1.7062 | 2.9776 | 2.5587 | 4.2954 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.313 | C1 | C2 | Cl6 | 123.843 | |
C2 | C1 | F3 | 121.313 | C2 | C1 | Cl5 | 123.843 | |
F3 | C1 | Cl5 | 114.845 | F4 | C2 | Cl6 | 114.845 |